Mrv0541 02231219322D          

 38 41  0  0  1  0            999 V2000
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   11.3781   -5.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8952   -5.6379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1657   -8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -4.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5931   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519   -6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5272   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2409   -4.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -8.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002421

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RRVLNNMINXAIKC-OELDTZBJSA-N

> <FORMULA>
C24H40O8S

> <MOLECULAR_WEIGHT>
488.635

> <EXACT_MASS>
488.244388946

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.298366286328736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
1.247108157079624

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475009027937047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0279440156027633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2888267438782416

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
120.78109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid 7-sulfate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002421

> <GENERIC_NAME>
7-Sulfocholic acid

> <SYNONYMS>
3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oate; 3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oic acid; 7-Sulfocholate; Cholic acid 7-sulfate

$$$$